2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol

• ChemBase编号: 585585
• 分子式: C14H23N7O2
• 平均质量: 321.37812
• 单一同位素质量: 321.19132301
• SMILES: c1(n(c(nn1)C1CCN(C(CO)CO)CC1)C)Cn1ncnc1
• Canonical SMILES: OCC(N1CCC(CC1)c1nnc(n1C)Cn1ncnc1)CO
• InChI: InChI=1S/C14H23N7O2/c1-19-13(6-21-10-15-9-16-21)17-18-14(19)11-2-4-20(5-3-11)12(7-22)8-23/h9-12,22-23H,2-8H2,1H3
• InChIKey: MEZSOCMWGZVVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
• IUPAC传统名: 2-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
• 别名: 2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.7383795
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.700951
• LogD (pH = 7.4): -2.9262877
• Log P: -2.0537663
• 摩尔折射率: 98.5646 cm^3
• 极化性: 32.08337 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.8
• LOG S: -1.16
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6